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Information card for entry 1553126
Preview
| Coordinates | 1553126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Z)-N,N-diethyl-3-(tert-butylditrimethylsilyl)prop-2-enethioamide |
|---|---|
| Formula | C8 H17 N S Si |
| Calculated formula | C8 H17 N S Si |
| SMILES | S=C(N(C)C)/C=C\[Si](C)(C)C |
| Title of publication | Sulfur-containing stable five-membered “cycloallene” complexes: 1-thia-2-zircona- and 1-thia-2-titanacyclopenta-3,4-dienes |
| Authors of publication | Suzuki, Noriyuki; Asada, Takumi; Kawamura, Akiko; Masuyama, Yoshiro |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 681 |
| a | 6.2605 Å |
| b | 6.9304 Å |
| c | 14.4299 Å |
| α | 92.0278° |
| β | 99.0665° |
| γ | 112.207° |
| Cell volume | 569.305 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0906 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.2217 |
| Weighted residual factors for all reflections included in the refinement | 0.2447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553126.cif |
| 233616 | 2019-11-23 | cif/ Adding structures of 1553123, 1553124, 1553125, 1553126 via cif-deposit CGI script. |
1553126.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.